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octyl isovalerate

Chemical Structure

General Material Information

Preferred name octyl isovalerate
Trivial Name Octyl isovalerate
Short Description isovaleric acid, octyl ester
Formula C13 H26 O2
CAS Number 7786-58-5
FEMA Number 2814
Flavis Number 9.451
ECHA Number 232-100-7
FDA UNII TR83HG1KKX
Nikkaji Number J183.050C
MDL MFCD00072183
COE Number 446
NMR Predictor External link
JECFA Food Flavoring 200 octyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 7786-58-5 ; OCTYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, octyl ester
  • butyric acid, 3-methyl-, octyl ester
  • 3-methyl butanoic acid octyl ester
  • octyl 3-methyl butanoate
  • octyl 3-methyl butyrate
  • octyl 3-methylbutanoate
  • octyl 3-methylbutyrate
  • octyl iso valerate
  • octyl isopentanoate
  • N- octyl isovalerate
  • octyl isovalerate natural
  • octyl isovalerianate
  • N- octyl-3-methyl butyrate
  • octyl-iso-valerate
  • iso valeric acid octyl ester
  • iso valeric acid, octyl ester
  • Isovaleric acid, octyl ester
  • ENT 30598
  • n-Octyl isovalerate
  • NSC 21891

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB34140
FooDB:FDB012415
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 214.34861755371
Specific gravity @ 25 °C
Pounds per Gallon
Boiling Point 249 to 251°C @ 760 mm Hg
Vapor Pressure 0.024 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 5.215 est
Solubility
alcohol Yes
water, 1.309 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Floral
warm, floral, rose, honey, apple, pineapple
General comment At 100.00 %. mild warm floral rose honey apple pineapple

Occurrences

Potential Uses

Applications
Odor purposes Apple, Rose

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for octyl isovalerate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 6.20 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: 1.000004.00000
beverages(nonalcoholic): -0.90000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.800001.00000
fruit ices: 0.800001.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 1.000004.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):7786-58-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :228769
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
octyl 3-methylbutanoate
Chemidplus:0007786585